Molecule card · MolClass #34531
26670122
26670122: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26670122Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34531
- InChIKey
- TZDKSHAIOZGSOW-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(C#N)=C(c1ccc(F)cc1)c2cc(cnc23)C(=O)c4cc(cc(c4(O))Cl)Cl
- Standard InChI
- InChI=1S/C23H12Cl2FN3O3/c1-29-22-15(19(17(9-27)23(29)32)11-2-4-14(26)5-3-11)6-12(10-28-22)20(30)16-7-13(24)8-18(25)21(16)31/h2-8,10,31H,1H3
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3cc(cnc13)[CH]c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.342
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26670122